3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid

C14H15F3O4 — CID 117169951

IUPAC3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(c2ccccc2C(F)(F)F)OCC(CCC(=O)O)O1
InChIInChI=1S/C14H15F3O4/c1-13(20-8-9(21-13)6-7-12(18)19)10-4-2-3-5-11(10)14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyVADVZCVAFIZPQL-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.16
Rot. Bonds4

About 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid

3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169951) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169951
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(c2ccccc2C(F)(F)F)OCC(CCC(=O)O)O1
InChIInChI=1S/C14H15F3O4/c1-13(20-8-9(21-13)6-7-12(18)19)10-4-2-3-5-11(10)14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)
InChIKeyVADVZCVAFIZPQL-UHFFFAOYSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetonitrile
CID 117169941
3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117169611
2-[2-(2-fluorophenyl)-2-methyl-1,3-dioxolan-4-yl]ethanamine
CID 117169899
methyl 2-[2-methyl-2-(2-methylphenyl)-1,3-dioxolan-4-yl]acetate
CID 117169919
3-[2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 115060064
methyl 2-[2-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]acetate
CID 117169995
2-[2-(furan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117169364
2-(2-methyl-2-thiophen-2-yl-1,3-dioxolan-4-yl)acetic acid
CID 117169372
1-[2-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 83412138
3-[2-methyl-2-(oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168507
3-[1-ethyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
CID 117199407
4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 82775614

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid (CID 117169951) is 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid is CC1(c2ccccc2C(F)(F)F)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is VADVZCVAFIZPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-13(20-8-9(21-13)6-7-12(18)19)10-4-2-3-5-11(10)14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid?
3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 304.26 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).